2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide

C18H14F3NO2S — CID 12895877

IUPAC2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide
SMILESCC(C(N)=O)c1ccc2c(c1)C(=O)Cc1cc(C(F)(F)F)ccc1S2
InChIInChI=1S/C18H14F3NO2S/c1-9(17(22)24)10-2-4-16-13(7-10)14(23)8-11-6-12(18(19,20)21)3-5-15(11)25-16/h2-7,9H,8H2,1H3,(H2,22,24)
InChIKeyCIKLIASJCUSXGA-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.18
Rot. Bonds2

About 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide

2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide (PubChem CID 12895877) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide.

Molecular Properties

Compound Name2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide
PubChem CID12895877
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide
SMILESCC(C(N)=O)c1ccc2c(c1)C(=O)Cc1cc(C(F)(F)F)ccc1S2
InChIInChI=1S/C18H14F3NO2S/c1-9(17(22)24)10-2-4-16-13(7-10)14(23)8-11-6-12(18(19,20)21)3-5-15(11)25-16/h2-7,9H,8H2,1H3,(H2,22,24)
InChIKeyCIKLIASJCUSXGA-UHFFFAOYSA-N
XLogP4.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide?
The IUPAC name of 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide (CID 12895877) is 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide.
What is the SMILES notation for 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide?
The canonical SMILES for 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide is CC(C(N)=O)c1ccc2c(c1)C(=O)Cc1cc(C(F)(F)F)ccc1S2.
What is the InChIKey of 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide?
The InChIKey is CIKLIASJCUSXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c1-9(17(22)24)10-2-4-16-13(7-10)14(23)8-11-6-12(18(19,20)21)3-5-15(11)25-16/h2-7,9H,8H2,1H3,(H2,22,24).
What are the key properties of 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide?
2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide has a molecular weight of 365.38 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-3-(trifluoromethyl)-5H-benzo[b][1]benzothiepin-8-yl]propanamide is sourced from PubChem (CID 12895877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).